Chemoinformaics analysis of Digoxigenin-3-O-beta-D-digitoxosido-beta-D-glucomethyloside


Molecular Weight 666.805 nRot 5
Heavy Atom Molecular Weight 612.373 nRig 37
Exact Molecular Weight 666.362 nRing 7
Solubility: LogS -3.48 nHRing 3
Solubility: LogP 1.699 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 101 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 104.081
nHD 6 BPOL 63.7212
QED 0.227
Synth 5.79
Natural Product Likeliness 2.613
NR-PPAR-gamma 0.784
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.045
HIA 0.868
CACO-2 -5.692
MDCK 0.0000699
BBB 0.106
PPB 0.810489
VDSS 0.618
FU 0.173355
CYP1A2-inh 0
CYP1A2-sub 0.208
CYP2c19-inh 0.002
CYP2c19-sub 0.271
CYP2c9-inh 0.004
CYP2c9-sub 0.177
CYP2d6-inh 0
CYP2d6-sub 0.225
CYP3a4-inh 0.012
CYP3a4-sub 0.118
CL 7.183
T12 0.051
hERG 0.216
Ames 0.067
ROA 0.981
SkinSen 0.034
Carcinogencity 0.08
EI 0.003
Respiratory 0.954
NR-Aromatase 0.793
Antiviral Yes
Prediction 0.773579